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ewald_n.h
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Wed, Jul 3, 15:08

ewald_n.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS
KSpaceStyle(ewald/n,EwaldN)
#else
#ifndef LMP_EWALD_N_H
#define LMP_EWALD_N_H
#include "kspace.h"
#include "math_complex.h"
namespace LAMMPS_NS {
#define EWALD_NORDER 6
#define EWALD_NFUNCS 4
#define EWALD_MAX_NSUMS 10
#define EWALD_NSUMS {1, 1, 7, 1}
typedef struct cvector { complex x, y, z; } cvector;
typedef struct hvector { double x, y, z; } hvector;
typedef struct kvector { long x, y, z; } kvector;
class EwaldN : public KSpace {
public:
EwaldN(class LAMMPS *, int, char **);
~EwaldN();
void init();
void setup();
void compute(int, int);
double memory_usage() {return bytes;}
private:
double unit[6];
int function[EWALD_NFUNCS], first_output;
int nkvec, nkvec_max, nevec, nevec_max,
nbox, nfunctions, nsums, sums;
double bytes;
double precision, g2_max;
double *kenergy, energy_self[EWALD_NFUNCS];
double *kvirial, virial_self[EWALD_NFUNCS];
cvector *ekr_local;
hvector *hvec;
kvector *kvec;
double mumurd2e, dielectric, *B, volume;
struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
complex *cek_local, *cek_global;
void reallocate();
void reallocate_atoms();
void deallocate();
void coefficients();
void init_coeffs();
void init_coeff_sums();
void init_self();
void compute_ek();
void compute_force();
void compute_surface();
void compute_energy(int);
void compute_virial(int);
void compute_slabcorr(int);
};
}
#endif
#endif

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